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  1. Tutorial 3a: Materials Simulation by First-Principles Density Functional Theory I

    14 Sep 2010 | Online Presentations | Contributor(s): Umesh V. Waghmare

    This lecture provides an introduction to first-principles density functional theory based methods for simulation of materials, with a focus on determination of interatomic force constants and...

  2. How does one calculate the individual phonon dispersion curves from molecular dynamics simulation?

    Closed | Responses: 2

    How does one calculate the phonon dispersion relations from the output of a molecular dynamics simuation?

    I have successfully calculated the complete phonon density of states using a..., a resource for nanoscience and nanotechnology, is supported by the National Science Foundation and other funding agencies. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation.